Accord 08271317192D 179189 0 0 0 0 0 0 0 0999 V2000 24.4087 7.2007 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.8217 7.5386 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.2346 7.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7481 6.6137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.0694 6.6137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9960 7.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4545 6.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4545 5.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8675 6.6058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1413 8.0922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4945 8.1051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2761 6.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6844 6.6058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0927 6.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5010 6.6058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9094 6.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6427 7.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0510 7.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4593 7.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8676 7.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2758 7.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6843 7.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0925 7.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5008 7.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9094 5.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5008 6.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8525 6.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2042 6.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5559 6.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9075 6.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2593 6.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2668 5.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6241 5.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9815 5.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3388 5.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6962 5.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0535 5.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4109 5.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7682 5.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1256 5.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4829 5.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8403 5.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1976 5.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0000 9.3502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4632 9.1437 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.7087 9.3595 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.9496 9.1606 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.5572 9.8401 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.3117 9.6246 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.9608 9.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8012 9.0192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3779 9.3138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1354 9.5967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0708 9.8234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3700 10.1020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5985 9.3902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.8440 9.6059 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.0849 9.4070 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.6926 10.0866 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.4470 9.8710 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.0962 10.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9366 9.2656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5133 9.5602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6837 10.5286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2062 10.0698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5054 10.3484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7287 8.8582 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.9742 9.0739 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.2151 8.8751 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8227 9.5546 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.5772 9.3391 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.2264 9.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0667 8.7337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.6435 9.0283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4009 9.3111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3364 9.5379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6356 9.8164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9605 8.5681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2227 8.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6187 8.5681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8641 9.1047 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.1096 9.3204 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.3505 9.1215 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9581 9.8011 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.7126 9.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.3617 9.7881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2021 8.9801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7789 9.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9493 10.2431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4718 9.7843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7710 10.0629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9943 8.5727 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2398 8.7884 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4807 8.5895 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0883 9.2691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8428 9.0535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4919 9.2561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3323 8.4481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9090 8.7427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6665 9.0256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6019 9.2523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9011 9.5309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2261 8.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4882 8.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8843 8.2825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1296 8.8191 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3751 9.0349 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6160 8.8360 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2236 9.5156 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9781 9.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6273 9.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4677 8.6946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0444 8.9892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2148 9.9576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7373 9.4988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0365 9.7774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3837 9.0718 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7657 8.5882 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4804 7.8572 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7000 7.9391 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3178 8.4229 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9477 8.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0954 8.4630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0204 7.4848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4240 8.1287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6033 9.1539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9659 8.7507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1669 8.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4729 8.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9660 8.0033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2341 10.5584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6945 11.1282 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9399 11.3434 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9481 12.1281 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.4877 11.5585 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2889 11.9115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6010 10.7882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5259 11.7663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4610 12.1332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2424 11.3432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7810 11.9396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4252 10.6998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5552 10.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1310 10.8737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9242 11.9267 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3846 12.4965 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6300 12.7117 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6381 13.4964 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1778 12.9268 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9789 13.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2910 12.1565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2159 13.1346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8555 13.8814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9324 12.7115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4711 13.3079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8781 12.1565 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5373 11.5664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8781 11.7391 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0578 11.5518 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5636 12.1420 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1258 12.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0337 11.6995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5334 11.3944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0578 11.1016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2229 11.9694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8447 10.4310 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 19.0855 10.2326 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.5333 9.6750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.8496 10.0602 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.6088 10.2587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.2037 10.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3383 9.9868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9633 9.5159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6717 10.3438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1611 10.8163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4160 10.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3312 9.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6524 9.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0370 9.6162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 5 1 6 0 0 0 1 4 1 1 0 0 0 6 1 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 5 1 0 0 0 0 2 10 1 1 0 0 0 2 11 1 6 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 16 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 25 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 6 44 1 0 0 0 0 45 46 1 1 0 0 0 47 46 1 1 0 0 0 48 47 1 1 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 54 1 0 0 0 0 45 54 1 0 0 0 0 46 51 1 0 0 0 0 47 52 1 0 0 0 0 48 53 1 0 0 0 0 50 55 1 0 0 0 0 44 45 1 0 0 0 0 56 57 1 1 0 0 0 58 57 1 1 0 0 0 59 58 1 1 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 60 65 1 0 0 0 0 56 65 1 0 0 0 0 57 62 1 0 0 0 0 58 63 1 0 0 0 0 59 64 1 0 0 0 0 61 66 1 0 0 0 0 53 56 1 0 0 0 0 67 68 1 1 0 0 0 69 68 1 1 0 0 0 70 69 1 1 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 71 76 1 0 0 0 0 67 76 1 0 0 0 0 68 73 1 0 0 0 0 69 74 1 0 0 0 0 70 75 1 0 0 0 0 72 77 1 0 0 0 0 73 78 1 0 0 0 0 78 79 1 0 0 0 0 78 80 2 0 0 0 0 63 67 1 0 0 0 0 81 82 1 1 0 0 0 83 82 1 1 0 0 0 84 83 1 1 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 85 90 1 0 0 0 0 81 90 1 0 0 0 0 82 87 1 0 0 0 0 83 88 1 0 0 0 0 84 89 1 0 0 0 0 86 91 1 0 0 0 0 75 81 1 0 0 0 0 92 93 1 1 0 0 0 94 93 1 1 0 0 0 95 94 1 1 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 96101 1 0 0 0 0 92101 1 0 0 0 0 93 98 1 0 0 0 0 94 99 1 0 0 0 0 95100 1 0 0 0 0 97102 1 0 0 0 0 98103 1 0 0 0 0 103104 1 0 0 0 0 103105 2 0 0 0 0 88 92 1 0 0 0 0 106107 1 1 0 0 0 108107 1 1 0 0 0 109108 1 1 0 0 0 109110 1 0 0 0 0 110111 1 0 0 0 0 110115 1 0 0 0 0 106115 1 0 0 0 0 107112 1 0 0 0 0 108113 1 0 0 0 0 109114 1 0 0 0 0 111116 1 0 0 0 0 100106 1 0 0 0 0 117118 1 1 0 0 0 119118 1 1 0 0 0 120119 1 1 0 0 0 120121 1 0 0 0 0 121122 1 0 0 0 0 121126 1 0 0 0 0 117126 1 0 0 0 0 118123 1 0 0 0 0 119124 1 0 0 0 0 120125 1 0 0 0 0 122127 1 0 0 0 0 123128 1 0 0 0 0 128129 1 0 0 0 0 128130 2 0 0 0 0 113117 1 0 0 0 0 131132 1 1 0 0 0 133132 1 1 0 0 0 134133 1 1 0 0 0 134135 1 0 0 0 0 135136 1 0 0 0 0 135140 1 0 0 0 0 131140 1 0 0 0 0 132137 1 0 0 0 0 133138 1 0 0 0 0 134139 1 0 0 0 0 136141 1 0 0 0 0 137142 1 0 0 0 0 142143 1 0 0 0 0 142144 2 0 0 0 0 91131 1 0 0 0 0 145146 1 1 0 0 0 147146 1 1 0 0 0 148147 1 1 0 0 0 148149 1 0 0 0 0 149150 1 0 0 0 0 149154 1 0 0 0 0 145154 1 0 0 0 0 146151 1 0 0 0 0 147152 1 0 0 0 0 148153 1 0 0 0 0 150155 1 0 0 0 0 139145 1 0 0 0 0 156157 1 1 0 0 0 157158 1 1 0 0 0 159158 1 1 0 0 0 159160 1 0 0 0 0 160161 1 0 0 0 0 160165 1 0 0 0 0 157162 1 0 0 0 0 158163 1 0 0 0 0 159164 1 0 0 0 0 156165 1 0 0 0 0 151156 1 0 0 0 0 166167 1 1 0 0 0 168167 1 1 0 0 0 169168 1 1 0 0 0 169170 1 0 0 0 0 170171 1 0 0 0 0 170175 1 0 0 0 0 166175 1 0 0 0 0 167172 1 0 0 0 0 168173 1 0 0 0 0 169174 1 0 0 0 0 171176 1 0 0 0 0 172177 1 0 0 0 0 177178 1 0 0 0 0 177179 2 0 0 0 0 66166 1 0 0 0 0 M END > LMISSP0505DZ03 > > GalNAcalpha1-3Galbeta1-4GlcNAcbeta1-3(Fucalpha1-2(GalNAcalpha1-3)Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) > C114H200N6O57 > 2565.29 > Sphingolipids [SP] > Neutral glycosphingolipids [SP05] > Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glc- (Neolacto series) [SP0505] > - > > - > - > - > - > - > - > - > - > - > 44261726 > - > - > Active (generated by computational methods) > - $$$$